4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one

C12H14N2O2S — CID 86576606

IUPAC4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ON)C(=O)CS2)cc1C
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9(5-8(7)2)14-12-11(16-13)10(15)6-17-12/h3-5,14H,6,13H2,1-2H3
InChIKeyFVNRAURACZNASK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.09
Rot. Bonds3

About 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one

4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576606) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576606
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ON)C(=O)CS2)cc1C
InChIInChI=1S/C12H14N2O2S/c1-7-3-4-9(5-8(7)2)14-12-11(16-13)10(15)6-17-12/h3-5,14H,6,13H2,1-2H3
InChIKeyFVNRAURACZNASK-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-[2-(2,3-dimethylanilino)-2-oxoethyl] carbamothioate
CID 2241158
2-[[2-(3,4-Dimethylanilino)-2-oxoethyl]thio]acetamide
CID 1249855
N-(4-methylphenyl)-2-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
CID 5891516
5-(3,4-Dimethylanilino)thiophen-3-one
CID 72711038
N-(3,4-dimethylphenyl)-2-carbamoylthioacetamide
CID 224674
5-(3,4-Dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
CID 86576607
5-(3,4-Dimethylanilino)-4-(propylaminooxy)thiophen-3-one
CID 86576608
4-(Butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576609
4-(Cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576645
4-(Cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576646
N-(3,4-dimethylphenyl)-2-methylthioacetamide
CID 974628
2-[(3-cyano-6-methyl-4-oxo-1,4-dihydropyridin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 24324849

Frequently Asked Questions

What is the IUPAC name of 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576606) is 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one is Cc1ccc(NC2=C(ON)C(=O)CS2)cc1C.
What is the InChIKey of 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is FVNRAURACZNASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-7-3-4-9(5-8(7)2)14-12-11(16-13)10(15)6-17-12/h3-5,14H,6,13H2,1-2H3.
What are the key properties of 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one?
4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 250.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxy-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).